BioLiP

PDB

BioLiP

PDB CCD ID:

8SZ

Number of entries in BioLiP:

Chemical formula:

C6 H15 N3 O2

InChI:

InChI=1S/C6H15N3O2/c7-4-2-1-3-5(8)6(10)9-11/h5,11H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

InChIKey:

NZWPVDFOIUKVSJ-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C(CCN)CC(C(=O)NO)N
OpenEye OEToolkits 2.0.6	C(CCN)C[C@@H](C(=O)NO)N
CACTVS 3.385	NCCCC[CH](N)C(=O)NO
CACTVS 3.385	NCCCC[C@H](N)C(=O)NO

Name:

(2~{S})-2,6-bis(azanyl)-~{N}-oxidanyl-hexanamide

ChEMBL:

CHEMBL218019

ZINC:

ZINC000005113179

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).